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The performance of QuantumESPRESSO 7.0 is measured for the AUSURF112 benchmark on a single compute node of Noctua 2 (128 CPU-cores). The configurations for parallelization and the elapsed walltime (the smaller the better) are listed in the table below. The best one is highlighted with green background.
| chem/QuantumESPRESSO/7.0-foss-2021a | chem/QuantumESPRESSO/7.0-intel-2021a | customized build with the above SLURM jobscript | |||||||
|---|---|---|---|---|---|---|---|---|---|
| number of MPI processes | 32 | 16 | 8 | 32 | 16 | 8 | 32 | 16 | 8 |
| number of OpenMP threads per MPI process | 4 | 8 | 16 | 4 | 8 | 16 | 4 | 8 | 16 |
| elapsed walltime (in seconds) | 124.1 | 143.7 | 180.0 | 144.3 | 134.5 | 158.6 | 133.4 | 120.0 | 135.5 |